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- 2023
-
Mark
Two local minima for structures of [4Fe–4S] clusters obtained with density functional theory methods
(
- Contribution to journal › Article
-
Mark
Molecular Mobility in Keratin-Rich Materials Monitored by Nuclear Magnetic Resonance : A Tool for the Evaluation of Structure-Giving Properties
(
- Contribution to journal › Article
-
Mark
Comparison of force fields to study the zinc-finger containing protein NPL4, a target for disulfiram in cancer therapy
(
- Contribution to journal › Article
-
Mark
Complete Active Space Methods for NISQ Devices : The Importance of Canonical Orbital Optimization for Accuracy and Noise Resilience
(
- Contribution to journal › Article
-
Mark
MultiPsi : A python-driven MCSCF program for photochemistry and spectroscopy simulations on modern HPC environments
(
- Contribution to journal › Article
-
Mark
Free-energy studies of ligand-binding affinities
2023)(
- Thesis › Doctoral thesis (compilation)
-
Mark
A study of hydroelastic fluid-structure interaction with application to immersed cantilevers
2023)(
- Thesis › Doctoral thesis (compilation)
-
Mark
Histidine oxidation in lytic polysaccharide monooxygenase
(
- Contribution to journal › Article
-
Mark
Computational Studies of Metalloenzymes
2023)(
- Thesis › Doctoral thesis (compilation)
-
Mark
A computational study of the reaction mechanism and stereospecificity of dihydropyrimidinase
(
- Contribution to journal › Article